3,5-diamino-N-[2-[4-aminobutyl(methyl)amino]ethyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

C14H23ClF3N7O3 — CID 87366721

IUPAC3,5-diamino-N-[2-[4-aminobutyl(methyl)amino]ethyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(CCCCN)CCNC(=O)c1nc(Cl)c(N)nc1N.O=C(O)C(F)(F)F
InChIInChI=1S/C12H22ClN7O.C2HF3O2/c1-20(6-3-2-4-14)7-5-17-12(21)8-10(15)19-11(16)9(13)18-8;3-2(4,5)1(6)7/h2-7,14H2,1H3,(H,17,21)(H4,15,16,19);(H,6,7)
InChIKeyCCUHOVNSCXHJNP-UHFFFAOYSA-N
MW429.83 g/mol
LogP0.33
Rot. Bonds8

About 3,5-diamino-N-[2-[4-aminobutyl(methyl)amino]ethyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

3,5-diamino-N-[2-[4-aminobutyl(methyl)amino]ethyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87366721) has the molecular formula C14H23ClF3N7O3 and a molecular weight of 429.83 g/mol. Its IUPAC name is 3,5-diamino-N-[2-[4-aminobutyl(methyl)amino]ethyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,5-diamino-N-[2-[4-aminobutyl(methyl)amino]ethyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID87366721
Molecular FormulaC14H23ClF3N7O3
Molecular Weight429.83 g/mol
Exact Mass429.15
IUPAC Name3,5-diamino-N-[2-[4-aminobutyl(methyl)amino]ethyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCN(CCCCN)CCNC(=O)c1nc(Cl)c(N)nc1N.O=C(O)C(F)(F)F
InChIInChI=1S/C12H22ClN7O.C2HF3O2/c1-20(6-3-2-4-14)7-5-17-12(21)8-10(15)19-11(16)9(13)18-8;3-2(4,5)1(6)7/h2-7,14H2,1H3,(H,17,21)(H4,15,16,19);(H,6,7)
InChIKeyCCUHOVNSCXHJNP-UHFFFAOYSA-N
XLogP0.33
TPSA173.48 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.83
LogP ≤ 50.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[2-[4-aminobutyl(methyl)amino]ethyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,5-diamino-N-[2-[4-aminobutyl(methyl)amino]ethyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 87366721) is 3,5-diamino-N-[2-[4-aminobutyl(methyl)amino]ethyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,5-diamino-N-[2-[4-aminobutyl(methyl)amino]ethyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,5-diamino-N-[2-[4-aminobutyl(methyl)amino]ethyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is CN(CCCCN)CCNC(=O)c1nc(Cl)c(N)nc1N.O=C(O)C(F)(F)F.
What is the InChIKey of 3,5-diamino-N-[2-[4-aminobutyl(methyl)amino]ethyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CCUHOVNSCXHJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN7O.C2HF3O2/c1-20(6-3-2-4-14)7-5-17-12(21)8-10(15)19-11(16)9(13)18-8;3-2(4,5)1(6)7/h2-7,14H2,1H3,(H,17,21)(H4,15,16,19);(H,6,7).
What are the key properties of 3,5-diamino-N-[2-[4-aminobutyl(methyl)amino]ethyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
3,5-diamino-N-[2-[4-aminobutyl(methyl)amino]ethyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 429.83 g/mol, XLogP of 0.33, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[2-[4-aminobutyl(methyl)amino]ethyl]-6-chloropyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87366721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).